2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide

C24H25F4N3O4S — CID 142888549

About 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide

2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide (PubChem CID 142888549) has the molecular formula C24H25F4N3O4S and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide.

Molecular Properties

• Compound Name: 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide
• PubChem CID: 142888549
• Molecular Formula: C24H25F4N3O4S
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide
• SMILES: CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)N=O)c(F)cc2C1
• InChI: InChI=1S/C24H25F4N3O4S/c1-4-31(22(33)29-16-6-9-18(10-7-16)35-24(26,27)28)17-8-5-14-13-20(19(25)12-15(14)11-17)36-23(2,3)21(32)30-34/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H,29,33)
• InChIKey: ZSMZQWAMHCEPRB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide?

The IUPAC name of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide (CID 142888549) is 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide.

What is the SMILES notation for 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide?

The canonical SMILES for 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide is CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)N=O)c(F)cc2C1.

What is the InChIKey of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide?

The InChIKey is ZSMZQWAMHCEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O4S/c1-4-31(22(33)29-16-6-9-18(10-7-16)35-24(26,27)28)17-8-5-14-13-20(19(25)12-15(14)11-17)36-23(2,3)21(32)30-34/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H,29,33).

What are the key properties of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide?

2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide has a molecular weight of 527.54 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide is sourced from PubChem (CID 142888549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).